Basic information
- CAS
148259-10-3- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(S(=O)(=O)Cl)cc4CC[C@H]3[C@@H]1CCC2=O- InChIKey
ASDYGQBNTJDQGH-CBZIJGRNSA-N- Molecular formula
- C18H21ClO3S
- Average molar mass
- 352.9 g/mol
- Monoisotopic mass
- 352.0899934
Overview
structure given in first source; inhibitor of estrone sulfatase
Names & identifiers
- Preferred name
- Estra-1,3,5(10)-trien-17-one-3-sulfonyl chloride
- IUPAC
- (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonyl chloride
- English name
- estra-1,3,5(10)-trien-17-one-3-sulfonyl chloride
- Molecular formula
- C18H21ClO3S
- Molecular weight
- 352.88
Names & synonyms
1,3,5-Eto-17-oscl148259-10-3Estra-1,3,5(10)-trien-17-one-3-sulfonyl chlorideRefChem:137903Estra-1,3,5(10)-triene-3-sulfonyl chloride, 17-oxo-SCHEMBL17597329DTXSID3093335217-Oxoestra-1(10),2,4-triene-3-sulfonyl chloride
Database identifiers
- CAS
148259-10-3- PubChem CID
- 10089395
- DTXSID
DTXSID30933352- Nikkaji
- J617.454J
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 610
Physicochemical properties
- Boiling point
- 489.2 · 489.2±45.0 °C(Predicted)
- Density
- 1.305 · 1.305±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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